[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol

C24H44S17 — CID 143230923

About [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol

[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol (PubChem CID 143230923) has the molecular formula C24H44S17 and a molecular weight of 877.75 g/mol. Its IUPAC name is [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol.

Molecular Properties

• Compound Name: [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
• PubChem CID: 143230923
• Molecular Formula: C24H44S17
• Molecular Weight: 877.75 g/mol
• Exact Mass: 875.87
• IUPAC Name: [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
• SMILES: SCC1CSC(CSSCC2CSC(CS)CS2)CS1.SCC1CSC(CSSSCC2CSC(CS)CS2)CS1
• InChI: InChI=1S/C12H22S9.C12H22S8/c13-1-9-3-17-11(5-15-9)7-19-21-20-8-12-6-16-10(2-14)4-18-12;13-1-9-3-17-11(5-15-9)7-19-20-8-12-6-16-10(2-14)4-18-12/h9-14H,1-8H2;9-14H,1-8H2
• InChIKey: GWQVBPVRGCUOSY-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 0.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.75
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol?

The IUPAC name of [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol (CID 143230923) is [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol.

What is the SMILES notation for [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol?

The canonical SMILES for [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol is SCC1CSC(CSSCC2CSC(CS)CS2)CS1.SCC1CSC(CSSSCC2CSC(CS)CS2)CS1.

What is the InChIKey of [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol?

The InChIKey is GWQVBPVRGCUOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S9.C12H22S8/c13-1-9-3-17-11(5-15-9)7-19-21-20-8-12-6-16-10(2-14)4-18-12;13-1-9-3-17-11(5-15-9)7-19-20-8-12-6-16-10(2-14)4-18-12/h9-14H,1-8H2;9-14H,1-8H2.

What are the key properties of [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol?

[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol has a molecular weight of 877.75 g/mol, XLogP of 9.97, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol is sourced from PubChem (CID 143230923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).